N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine

C15H24ClNS — CID 114065011

IUPACN-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SC(C)C(C)C)cc1Cl
InChIInChI=1S/C15H24ClNS/c1-10(2)12(5)18-14-7-6-13(15(16)8-14)9-17-11(3)4/h6-8,10-12,17H,9H2,1-5H3
InChIKeyXQBXTYCXUIIEPN-UHFFFAOYSA-N
MW285.88 g/mol
LogP4.97
Rot. Bonds6

About N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine

N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 114065011) has the molecular formula C15H24ClNS and a molecular weight of 285.88 g/mol. Its IUPAC name is N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID114065011
Molecular FormulaC15H24ClNS
Molecular Weight285.88 g/mol
Exact Mass285.13
IUPAC NameN-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SC(C)C(C)C)cc1Cl
InChIInChI=1S/C15H24ClNS/c1-10(2)12(5)18-14-7-6-13(15(16)8-14)9-17-11(3)4/h6-8,10-12,17H,9H2,1-5H3
InChIKeyXQBXTYCXUIIEPN-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 114065011) is N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(SC(C)C(C)C)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is XQBXTYCXUIIEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNS/c1-10(2)12(5)18-14-7-6-13(15(16)8-14)9-17-11(3)4/h6-8,10-12,17H,9H2,1-5H3.
What are the key properties of N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 285.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114065011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).